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ASINEX-ZINC00663846

 MMsINC code: MMs00146879
Type: Neutral
Formula: C25H31N3O3
SMILES:   O=C(N1CCC(CC1)C(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H31N3O3/c1-17(29)26-21-9-11-22(12-10-21)27-23(30)18-13-15-28(16-14-18)24(31)19-5-7-20(8-6-19)25(2,3)4/h5-12,18H,13-16H2,1-4H3,(H,26,29)(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.95934  SlogP: 4.4334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464071  Sterimol/B1: 3.4891  Sterimol/B2: 3.49081  Sterimol/B3: 4.25705
  Sterimol/B4: 7.53288  Sterimol/L: 22.6924 
 
 Surface and Volume Properties
  Accessible surface: 739.342  Positive charged surface: 485.528  Negative charged surface: 253.814  Volume: 420.75
  Hydrophobic surface: 571.066  Hydrophilic surface: 168.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.